ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate

C26H40O4Si — CID 102050227

IUPACethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate
SMILESC/C=C/C=C/[C@@H](C)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)C(=O)C#CC(=O)OCC
InChIInChI=1S/C26H40O4Si/c1-10-12-13-14-20(3)17-21-18-22(30-31(8,9)25(4,5)6)19-26(21,7)23(27)15-16-24(28)29-11-2/h10,12-14,18,20,22H,11,17,19H2,1-9H3/b12-10+,14-13+/t20-,22+,26+/m1/s1
InChIKeyJOODCFMYUNGCIA-DWOZRESNSA-N
MW444.69 g/mol
LogP6.01
Rot. Bonds8

About ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate

ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate (PubChem CID 102050227) has the molecular formula C26H40O4Si and a molecular weight of 444.69 g/mol. Its IUPAC name is ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate
PubChem CID102050227
Molecular FormulaC26H40O4Si
Molecular Weight444.69 g/mol
Exact Mass444.27
IUPAC Nameethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate
SMILESC/C=C/C=C/[C@@H](C)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)C(=O)C#CC(=O)OCC
InChIInChI=1S/C26H40O4Si/c1-10-12-13-14-20(3)17-21-18-22(30-31(8,9)25(4,5)6)19-26(21,7)23(27)15-16-24(28)29-11-2/h10,12-14,18,20,22H,11,17,19H2,1-9H3/b12-10+,14-13+/t20-,22+,26+/m1/s1
InChIKeyJOODCFMYUNGCIA-DWOZRESNSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate?
The IUPAC name of ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate (CID 102050227) is ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate.
What is the SMILES notation for ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate?
The canonical SMILES for ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate is C/C=C/C=C/[C@@H](C)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)C(=O)C#CC(=O)OCC.
What is the InChIKey of ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate?
The InChIKey is JOODCFMYUNGCIA-DWOZRESNSA-N. The full InChI is InChI=1S/C26H40O4Si/c1-10-12-13-14-20(3)17-21-18-22(30-31(8,9)25(4,5)6)19-26(21,7)23(27)15-16-24(28)29-11-2/h10,12-14,18,20,22H,11,17,19H2,1-9H3/b12-10+,14-13+/t20-,22+,26+/m1/s1.
What are the key properties of ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate?
ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate has a molecular weight of 444.69 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-en-1-yl]-4-oxobut-2-ynoate is sourced from PubChem (CID 102050227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).